2-ethynyl-5-nitropyridine

• ChemBase ID: 813949
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: n1c(ccc(c1)[N+](=O)[O-])C#C
• Canonical SMILES: C#Cc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2/c1-2-6-3-4-7(5-8-6)9(10)11/h1,3-5H
• InChIKey: LGPWDEKBZZUODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethynyl-5-nitropyridine
• IUPAC Traditional name: 2-ethynyl-5-nitropyridine
• Synonyms: 2-ethynyl-5-nitropyridine

Database IDs

• CAS Number: 452333-53-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2322432
• LogD (pH = 7.4): 1.2322432
• Log P: 1.2322432
• Molar Refractivity: 35.0219 cm^3
• Polarizability: 13.919602 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%